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Re: Transfer from msCIF: refine_ls_class category

  • To: Multiple recipients of list <coredmg@iucr.org>
  • Subject: Re: Transfer from msCIF: refine_ls_class category
  • From: "I. David Brown" <idbrown@mcmail.cis.McMaster.CA>
  • Date: Tue, 8 Dec 1998 18:21:07 GMT
Here are my comments.


Dr.I.David Brown,  Professor Emeritus
Brockhouse Institute for Materials Research, 
McMaster University, Hamilton, Ontario, Canada
Tel: 1-(905)-525-9140 ext 24710
Fax: 1-(905)-521-2773

>(1) Does the Group agree that I should implement Howard's scheme as it
> stands?
> Thus the REFLNS_CLASS category is an addition to the REFLNS_SHELL category,
> and definitions should be modified to make this explicit, e.g.:
> data_reflns_class_[]
>     _name                        '_reflns_class_[]'
>     _definition
> ;              Data items in the REFLNS_CLASS category record details, for
>                each reflection class assigned according to some criterion
>                other than shells of resolution, about the reflections used
>                to determine the structural parameters. Details of each
>                resolution shell are described in the category REFLNS_SHELL.
> ;

	I agree.

> (2) Does the Group see at this stage a genuine need for a data name such as
> the suggested _refln_diffrn_class_code to identify experimental binning among
> the reflections listed in the refinement lists?

	Let's wait and see if this is needed.  Gotzon may well require
	this for his msCIF application. 

> (3) Is the Group happy with the proposed handling of overlapping bins through
> application-specific compound codes?

	I do not understand the question.  What are the overlapping bins
	and what are the application-specific compound codes? 

> (4) is there general agreement with the suggested data names in the two new
> categories?

	I agree.

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